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<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US">Hi<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">The implementation works only for orthorhombic cells. The error message is indeed not very informative.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Best<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">"cp2k@googlegroups.com" <cp2k@googlegroups.com> on behalf of shreya singh <shrsingh183@gmail.com><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Sunday, 21 August 2022 at 15:22<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:17524] X-RAY DIFFRACTION SPECTRUM: CPASSERT failed<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Dear CP2K developers and users <o:p>
</o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">While trying to simulate XRD spectrum of my crystal structure (input file attached), I am getting the following error. Calculation fails at
<b>calculate_rhotot_elec_gspace, </b>which I am not sure what it means. Any help in resolving this issue will be highly appreciated.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">X-RAY DIFFRACTION SPECTRUM<br>
<br>
The coherent X-ray diffraction spectrum is written to the file:<br>
<br>
CarbonNitride-xrd-1_0.dat<br>
<br>
<br>
*******************************************************************************<br>
* ___ *<br>
* / \ *<br>
* [ABORT] *<br>
* \___/ CPASSERT failed *<br>
* | *<br>
* O/| *<br>
* /| | *<br>
* / \ xray_diffraction.F:605 *<br>
*******************************************************************************<br>
<br>
<br>
===== Routine Calling Stack =====<br>
<br>
7 calculate_rhotot_elec_gspace<br>
6 xray_diffraction_spectrum<br>
5 qs_scf_post_xray<br>
4 scf_post_calculation_gpw<br>
3 qs_energies<br>
2 qs_forces<br>
1 CP2K<o:p></o:p></p>
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